ACCESSION: MSBNK-UFZ-WANA048813D9F1PH
RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Boscalid
CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₂Cl₂N₂O
CH$EXACT_MASS: 342.032668364
CH$SMILES: ClC1=CC=C(C=C1)C1=CC=CC=C1NC(=O)C1=CC=CN=C1Cl
CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
CH$LINK: CAS 54494-12-1
CH$LINK: CHEBI 81822
CH$LINK: KEGG C18547
CH$LINK: PUBCHEM CID:213013
CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 184713
CH$LINK: COMPTOX DTXSID6034392

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.206 min

MS$FOCUSED_ION: BASE_PEAK 404.1245
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8692095
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0ab9-0379000000-db221447a4c4b57faf5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0337 C5H4N+ 1 78.0338 -2.17
  94.0288 C5H4NO+ 2 94.0287 0.45
  96.0443 C5H6NO+ 1 96.0444 -0.87
  111.9947 C5H3ClN+ 2 111.9949 -1.44
  112.0394 C2H9ClN2O+ 1 112.0398 -3.7
  114.0104 C5H5ClN+ 2 114.0105 -1.28
  130.0048 C5H5ClNO+ 1 130.0054 -4.53
  139.9896 C6H3ClNO+ 2 139.9898 -0.87
  230.0359 C13H9ClNO+ 1 230.0367 -3.71
  243.0913 C17H11N2+ 1 243.0917 -1.46
  244.1003 C17H12N2+ 1 244.0995 3.18
  253.0761 C18H9N2+ 1 253.076 0.11
  254.084 C18H10N2+ 1 254.0838 0.48
  264.0567 C17H11ClN+ 1 264.0575 -2.98
  271.0864 C18H11N2O+ 1 271.0866 -0.87
  272.0941 C18H12N2O+ 1 272.0944 -1.03
  279.0689 C17H12ClN2+ 1 279.0684 2.03
  289.0525 C18H10ClN2+ 1 289.0527 -0.64
  305.0465 C18H10ClN2O+ 1 305.0476 -3.83
  307.063 C18H12ClN2O+ 1 307.0633 -0.81
  343.0401 C18H13Cl2N2O+ 1 343.0399 0.56
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  78.0337 11884 26
  94.0288 2731.2 6
  96.0443 17824.2 39
  111.9947 5090.9 11
  112.0394 2925.8 6
  114.0104 28234.9 62
  130.0048 1610.7 3
  139.9896 123631 275
  230.0359 1549.4 3
  243.0913 5957.5 13
  244.1003 2236.1 4
  253.0761 1732.5 3
  254.084 5688.6 12
  264.0567 2515.6 5
  271.0864 162534.9 361
  272.0941 158573 353
  279.0689 1774.9 3
  289.0525 32387.4 72
  305.0465 1955 4
  307.063 448579.3 999
  343.0401 3802.6 8
//